(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate

C15H22BrNO2 — CID 82824340

IUPAC(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO2/c1-11(2)7-13(9-17)8-15(18)19-10-12-3-5-14(16)6-4-12/h3-6,11,13H,7-10,17H2,1-2H3/t13-/m0/s1
InChIKeyYASIOSGLEGSKJI-ZDUSSCGKSA-N
MW328.25 g/mol
LogP3.50
Rot. Bonds7

About (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate

(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 82824340) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID82824340
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO2/c1-11(2)7-13(9-17)8-15(18)19-10-12-3-5-14(16)6-4-12/h3-6,11,13H,7-10,17H2,1-2H3/t13-/m0/s1
InChIKeyYASIOSGLEGSKJI-ZDUSSCGKSA-N
XLogP3.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155424
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
(4-bromophenyl)methyl 4-(2-aminoethyl)-5-methylhexanoate
CID 82824446
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 116576847

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 82824340) is (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)C[C@H](CN)CC(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is YASIOSGLEGSKJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)7-13(9-17)8-15(18)19-10-12-3-5-14(16)6-4-12/h3-6,11,13H,7-10,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate?
(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 328.25 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 82824340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).